[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone

C20H21FN2O3S — CID 4050233

IUPAC[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(SCc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21FN2O3S/c1-14-8-10-22(11-9-14)20(24)15-6-7-19(18(12-15)23(25)26)27-13-16-4-2-3-5-17(16)21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyOGRHYQWSIHRSBS-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.90
Rot. Bonds5

About [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone

[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 4050233) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID4050233
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(SCc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21FN2O3S/c1-14-8-10-22(11-9-14)20(24)15-6-7-19(18(12-15)23(25)26)27-13-16-4-2-3-5-17(16)21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyOGRHYQWSIHRSBS-UHFFFAOYSA-N
XLogP4.90
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone (CID 4050233) is [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(SCc3ccccc3F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is OGRHYQWSIHRSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-14-8-10-22(11-9-14)20(24)15-6-7-19(18(12-15)23(25)26)27-13-16-4-2-3-5-17(16)21/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
[4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 388.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methylsulfanyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4050233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).